Molecule card · MolClass #27498
7969274
7969274: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7969274Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27498
- InChIKey
- MRSSSKCPJCQJLO-UHFFFAOYSA-N
- Canonical SMILES
- OC2CC3c4ccccc4(CC1(CCCC1)N3(C2(=O)))
- Standard InChI
- InChI=1S/C16H19NO2/c18-14-9-13-12-6-2-1-5-11(12)10-16(7-3-4-8-16)17(13)15(14)19/h1-2,5-6,13-14,18H,3-4,7-10H2
- Stored Murcko scaffold
- c1ccc2c(c1)CC3(N4[CH]CCC24)CCCC3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.407
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 7969274